(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]pentanamide

• ChemBase编号: 225849
• 分子式: C32H51N3O5S
• 平均质量: 589.82944
• 单一同位素质量: 589.35494275
• SMILES: c1(n(nc(c1)C)C1CS(=O)(=O)CC1)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cc(nn1C1CCS(=O)(=O)C1)C)C)C)C
• InChI: InChI=1S/C32H51N3O5S/c1-19(5-10-30(38)33-29-15-20(2)34-35(29)22-12-14-41(39,40)18-22)25-8-9-26-24-7-6-21-16-23(36)11-13-31(21,3)27(24)17-28(37)32(25,26)4/h15,19,21-28,36-37H,5-14,16-18H2,1-4H3,(H,33,38)/t19-,21-,22?,23-,24+,25-,26+,27+,28+,31+,32-/m1/s1
• InChIKey: DKKONEQPPGSGEQ-WRMRAJSESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methylpyrazol-3-yl]pentanamide

登记号

• PubChem SID: 164281759
• PubChem CID: 71691865

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 13.5065775
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6535773
• LogD (pH = 7.4): 2.6541584
• Log P: 2.654166
• 摩尔折射率: 170.7733 cm^3
• 极化性: 63.456406 Å^3
• 极化表面积: 121.52 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds